MMsINC Database Search


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MMsINC code: MMs03002403

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N\c1cc2[nH]cnc2cc1

InChI:

InChI=1/C14H10N4O2/c19-18(20)12-3-1-2-10(6-12)8-15-11-4-5-13-14(7-11)17-9-16-13/h1-9H,(H,16,17)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0473 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -4.51955	SlogP: 3.2217	Reactive groups: 0

Topological Properties
Globularity: 0.0252273	Sterimol/B1: 2.37851	Sterimol/B2: 2.47862	Sterimol/B3: 3.42529
Sterimol/B4: 6.00348	Sterimol/L: 17.0365

Surface and Volume Properties
Accessible surface: 487.335	Positive charged surface: 261.61	Negative charged surface: 225.726	Volume: 240.25
Hydrophobic surface: 334.836	Hydrophilic surface: 152.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.